Titlebook: Quantum Systems in Chemistry and Physics. Trends in Methods and Applications; Roy McWeeny,Jean Maruani,Stephen Wilson Book 1997 Springer S

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Studies of Chemical Structure, Spectroscopy and Electron Scattering Using Generalized Multistructuraized wavefunctions. It also provides a very efficient and convenient way of treating the electron correlation problem, avoiding large configuration interaction (CI) expansions The final wave functions are much more compact and easier to interpret than those obtained by the conventional methods, using orthogonal orbitals.

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Multireference Brillouin—Wigner Coupled-Cluster Theory: Hilbert Space Approachn analogy. Using the Hilbert space approach to the wave operator we present basic equations of the MR BWCCSD approximation, i.e. a coupled-cluster method with the inclusion of singly and doubly excited cluster components.

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Book 1997 San Miniato, near Pisa, Italy, inApril 1996. .The Workshop brought together leading experts in theoretical chemistryand molecular physics with an interest in the quantum mechanicalmany-body problem. This volume provides an insight into the latestresearch in this increasingly important field. Throug

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Separability in Quantum Mechanicssence of certain ‘structural units’, each with a ‘personal’ identity. The aim of this paper is to account for the striking success of this model and to develop the mathematical tools for its refinement and exploitation. At the root of the concept of separability lies the possibility of factorizing t

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A New Approach to Valence Bond Calculations: CASVBerate modern valence-bond representations of CASSCF structure spaces. These various procedures, which we term CASVB, are made possible by a highly efficient algorithm for performing exactly the transformations of full CI spaces that arise from general, non-unitary orbital transformations. As example

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Studies of Chemical Structure, Spectroscopy and Electron Scattering Using Generalized Multistructura of molecules, acidity of aliphatic alcohols and carboxylic acids, and electron scattering processes are presented. This wavefunction combines the advantages of the self-consistent field molecular orbital (SCF-MO) and valence bond (VB) models, preserving the classical chemical structures but optimiz